# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_164-vns139
_database_code_depnum_ccdc_archive 'CCDC 1821644'
_audit_update_record             
;
2018-02-02 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_audit_creation_date             2017-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 N3 O'
_chemical_formula_sum            'C21 H17 N3 O'
_chemical_formula_weight         327.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8630(6)
_cell_length_b                   6.9410(4)
_cell_length_c                   14.0380(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.114(7)
_cell_angle_gamma                90
_cell_volume                     837.52(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3733
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.5770
_cell_measurement_theta_min      5.1850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5002
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         5.166
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  97.00   0.50   37.00    --    7.30  57.00   0.00  260
  2  ω    -39.00   8.00   0.50   37.00    --    7.30  82.00-120.00   94
  3  ω     40.00  65.00   0.50   37.00    --    7.30  82.00-120.00   50
  4  ω    -15.00  43.00   0.50   37.00    --    7.30  37.00 120.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0821747000
_diffrn_orient_matrix_UB_12      -0.0057107000
_diffrn_orient_matrix_UB_13      -0.0160581000
_diffrn_orient_matrix_UB_21      -0.0070854000
_diffrn_orient_matrix_UB_22      0.0500426000
_diffrn_orient_matrix_UB_23      0.0427340000
_diffrn_orient_matrix_UB_31      -0.0012859000
_diffrn_orient_matrix_UB_32      0.0889581000
_diffrn_orient_matrix_UB_33      -0.0251152000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.610
_reflns_Friedel_fraction_full    0.721
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                2391
_reflns_number_total             2563
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 858 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+0.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C13(H13), C4(H4), C11(H11), C9(H9), C17(H17), C12(H12),
 C2(H2), C3(H3), C20(H20), C18(H18), C16(H16), C19(H19)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.20372(19) -0.6169(3) -0.71065(13) 0.0283(4) Uani 1 1 d . . . . .
N2 N -0.4970(2) -0.7226(3) -0.80373(13) 0.0174(4) Uani 1 1 d . . . . .
N3 N -0.5361(2) -0.8825(3) -0.94403(14) 0.0221(5) Uani 1 1 d . . . . .
N1 N -0.9833(2) -0.5242(3) -0.88577(13) 0.0196(4) Uani 1 1 d . . . . .
C8 C -0.8338(2) -0.5816(3) -0.85025(16) 0.0191(5) Uani 1 1 d . . . . .
H8 H -0.793070 -0.697703 -0.865653 0.023 Uiso 1 1 calc R . . . .
C14 C -0.3080(3) -0.5306(3) -0.68555(17) 0.0197(5) Uani 1 1 d . . . . .
C5 C -0.8485(3) -0.1101(4) -0.73807(17) 0.0202(5) Uani 1 1 d . . . . .
H5 H -0.756024 -0.071714 -0.695152 0.024 Uiso 1 1 calc R . . . .
C13 C -0.5025(3) -0.9140(4) -0.78072(17) 0.0203(5) Uani 1 1 d . . . . .
H13 H -0.490950 -0.967317 -0.718572 0.024 Uiso 1 1 calc R . . . .
C4 C -0.9782(3) 0.0089(4) -0.75610(18) 0.0236(5) Uani 1 1 d . . . . .
H4 H -0.971960 0.128589 -0.725600 0.028 Uiso 1 1 calc R . . . .
C7 C -0.7501(3) -0.4430(4) -0.78769(16) 0.0183(5) Uani 1 1 d . . . . .
C1 C -1.0022(3) -0.3435(3) -0.84777(17) 0.0192(5) Uani 1 1 d . . . . .
C15 C -0.2697(3) -0.3854(3) -0.60395(16) 0.0185(5) Uani 1 1 d . . . . .
C11 C -0.5157(3) -0.7114(3) -0.90269(16) 0.0194(5) Uani 1 1 d . . . . .
H11 H -0.514252 -0.596953 -0.936871 0.023 Uiso 1 1 calc R . . . .
C9 C -0.5894(3) -0.4397(3) -0.73514(16) 0.0174(5) Uani 1 1 d . . . . .
H9 H -0.561511 -0.336161 -0.692403 0.021 Uiso 1 1 calc R . . . .
C6 C -0.8589(2) -0.2885(3) -0.78534(16) 0.0176(5) Uani 1 1 d . . . . .
C17 C -0.3004(3) -0.2438(4) -0.45329(17) 0.0254(5) Uani 1 1 d . . . . .
H17 H -0.350647 -0.240030 -0.402375 0.031 Uiso 1 1 calc R . . . .
C21 C -1.1051(3) -0.6287(4) -0.95385(18) 0.0252(6) Uani 1 1 d . . . . .
H21A H -1.068987 -0.755939 -0.963469 0.038 Uiso 1 1 calc GR . . . .
H21B H -1.131597 -0.562000 -1.015606 0.038 Uiso 1 1 calc GR . . . .
H21C H -1.195196 -0.637328 -0.927585 0.038 Uiso 1 1 calc GR . . . .
C10 C -0.4718(3) -0.5624(3) -0.73762(16) 0.0172(5) Uani 1 1 d . . . . .
C12 C -0.5283(3) -1.0097(4) -0.86780(17) 0.0224(5) Uani 1 1 d . . . . .
H12 H -0.539110 -1.142619 -0.874819 0.027 Uiso 1 1 calc R . . . .
C2 C -1.1336(3) -0.2252(4) -0.86650(17) 0.0226(5) Uani 1 1 d . . . . .
H2 H -1.226875 -0.263542 -0.908559 0.027 Uiso 1 1 calc R . . . .
C3 C -1.1189(3) -0.0494(4) -0.81998(18) 0.0251(6) Uani 1 1 d . . . . .
H3 H -1.204126 0.033009 -0.831039 0.030 Uiso 1 1 calc R . . . .
C20 C -0.1470(3) -0.2600(4) -0.60286(17) 0.0238(5) Uani 1 1 d . . . . .
H20 H -0.093330 -0.267204 -0.652031 0.029 Uiso 1 1 calc R . . . .
C18 C -0.1803(3) -0.1170(4) -0.45332(19) 0.0299(6) Uani 1 1 d . . . . .
H18 H -0.150493 -0.027090 -0.403137 0.036 Uiso 1 1 calc R . . . .
C16 C -0.3468(3) -0.3770(4) -0.52867(17) 0.0224(5) Uani 1 1 d . . . . .
H16 H -0.429120 -0.460248 -0.528835 0.027 Uiso 1 1 calc R . . . .
C19 C -0.1044(3) -0.1249(4) -0.52906(19) 0.0295(6) Uani 1 1 d . . . . .
H19 H -0.024529 -0.038596 -0.529968 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C14 1.223(3) . ?
N2 C13 1.371(3) . ?
N2 C11 1.361(3) . ?
N2 C10 1.430(3) . ?
N3 C11 1.314(3) . ?
N3 C12 1.376(3) . ?
N1 C8 1.357(3) . ?
N1 C1 1.389(3) . ?
N1 C21 1.449(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.389(3) . ?
C14 C15 1.501(3) . ?
C14 C10 1.474(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(3) . ?
C5 C6 1.397(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.361(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.406(3) . ?
C7 C9 1.436(3) . ?
C7 C6 1.448(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.397(3) . ?
C15 C20 1.391(3) . ?
C15 C16 1.393(3) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.353(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C17 C16 1.390(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N2 C10 127.53(19) . . ?
C11 N2 C13 107.04(19) . . ?
C11 N2 C10 125.41(19) . . ?
C11 N3 C12 105.13(19) . . ?
C8 N1 C1 108.80(19) . . ?
C8 N1 C21 126.8(2) . . ?
C1 N1 C21 124.4(2) . . ?
N1 C8 H8 124.7 . . ?
N1 C8 C7 110.6(2) . . ?
C7 C8 H8 124.7 . . ?
O1 C14 C15 120.2(2) . . ?
O1 C14 C10 120.4(2) . . ?
C10 C14 C15 119.38(19) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
N2 C13 H13 127.2 . . ?
C12 C13 N2 105.6(2) . . ?
C12 C13 H13 127.2 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.7(2) . . ?
C3 C4 H4 119.6 . . ?
C8 C7 C9 130.3(2) . . ?
C8 C7 C6 105.74(19) . . ?
C9 C7 C6 124.0(2) . . ?
N1 C1 C6 108.0(2) . . ?
N1 C1 C2 129.2(2) . . ?
C2 C1 C6 122.8(2) . . ?
C20 C15 C14 117.3(2) . . ?
C20 C15 C16 119.5(2) . . ?
C16 C15 C14 123.1(2) . . ?
N2 C11 H11 124.2 . . ?
N3 C11 N2 111.7(2) . . ?
N3 C11 H11 124.2 . . ?
C7 C9 H9 114.7 . . ?
C10 C9 C7 130.6(2) . . ?
C10 C9 H9 114.7 . . ?
C5 C6 C7 134.4(2) . . ?
C5 C6 C1 118.7(2) . . ?
C1 C6 C7 106.8(2) . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C10 C14 114.63(18) . . ?
C9 C10 N2 120.46(19) . . ?
C9 C10 C14 124.4(2) . . ?
N3 C12 H12 124.7 . . ?
C13 C12 N3 110.5(2) . . ?
C13 C12 H12 124.7 . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.2 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.873
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_159_vns176
_database_code_depnum_ccdc_archive 'CCDC 1821802'
_audit_update_record             
;
2018-02-03 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_audit_creation_date             2017-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 N3 O3'
_chemical_formula_sum            'C24 H19 N3 O3'
_chemical_formula_weight         397.42
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'GREENISH YELLOW BLOCK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4056(12)
_cell_length_b                   7.0317(8)
_cell_length_c                   28.179(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.395(10)
_cell_angle_gamma                90
_cell_volume                     1858.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4632
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.2750
_cell_measurement_theta_min      5.0380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10670
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         5.039
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -12.00   0.50   25.00    --    7.10  37.00   0.00   74
  2  ω      8.00  71.00   0.50   25.00    --    7.10  37.00   0.00  126
  3  ω    -51.00  -2.00   0.50   25.00    --   -7.30  77.00 -60.00   98
  4  ω     43.00  76.00   0.50   25.00    --   -7.30  77.00 -60.00   66
  5  ω     10.00  60.00   0.50   25.00    --   -7.30  77.00  30.00  100
  6  ω    -50.00  -9.00   0.50   25.00    --   -7.30  77.00  30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0671808000
_diffrn_orient_matrix_UB_12      0.0028426000
_diffrn_orient_matrix_UB_13      -0.0132778000
_diffrn_orient_matrix_UB_21      -0.0345250000
_diffrn_orient_matrix_UB_22      -0.0126625000
_diffrn_orient_matrix_UB_23      0.0212971000
_diffrn_orient_matrix_UB_31      -0.0023564000
_diffrn_orient_matrix_UB_32      0.0999739000
_diffrn_orient_matrix_UB_33      0.0030786000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2767
_reflns_number_total             3247
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.5761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C2(H2), C4(H4), C12(H12), C13(H13), C20(H20), C24(H24),
 C23(H23), C22(H22), C21(H21)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.80719(9) 0.86304(13) 0.33881(3) 0.0194(2) Uani 1 1 d . . . . .
O1 O 0.58837(10) 0.97517(14) 0.31787(3) 0.0222(2) Uani 1 1 d . . . . .
O3 O 0.37811(10) 0.51763(13) 0.68273(3) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.28708(11) 0.68055(14) 0.59369(4) 0.0147(2) Uani 1 1 d . . . . .
N1 N 0.32829(11) 0.82387(15) 0.46889(4) 0.0148(2) Uani 1 1 d . . . . .
N3 N 0.10071(11) 0.76834(15) 0.54303(4) 0.0183(3) Uani 1 1 d . . . . .
C10 C 0.52704(13) 0.65522(17) 0.57423(4) 0.0146(3) Uani 1 1 d . . . . .
H10 H 0.621895 0.624096 0.582348 0.018 Uiso 1 1 calc R . . . .
C6 C 0.56319(14) 0.75312(17) 0.48643(4) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.70479(14) 0.73701(17) 0.47588(4) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.773922 0.694660 0.498816 0.019 Uiso 1 1 calc R . . . .
C7 C 0.48654(14) 0.71833(17) 0.52775(4) 0.0143(3) Uani 1 1 d . . . . .
C2 C 0.49657(14) 0.86607(17) 0.40560(4) 0.0152(3) Uani 1 1 d . . . . .
H2 H 0.427797 0.908368 0.382537 0.018 Uiso 1 1 calc R . . . .
C4 C 0.74106(14) 0.78465(17) 0.43102(4) 0.0158(3) Uani 1 1 d . . . . .
H4 H 0.835525 0.773996 0.423750 0.019 Uiso 1 1 calc R . . . .
C8 C 0.34479(14) 0.76324(17) 0.51503(4) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.46099(13) 0.81796(17) 0.45071(4) 0.0141(3) Uani 1 1 d . . . . .
C12 C 0.16666(14) 0.67051(19) 0.61827(5) 0.0185(3) Uani 1 1 d . . . . .
H12 H 0.161125 0.634353 0.649825 0.022 Uiso 1 1 calc R . . . .
C9 C 0.23990(14) 0.74133(17) 0.54789(4) 0.0151(3) Uani 1 1 d . . . . .
C11 C 0.43016(13) 0.63873(17) 0.60763(4) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.63774(13) 0.84925(17) 0.39591(4) 0.0152(3) Uani 1 1 d . . . . .
C14 C 0.67267(14) 0.90263(18) 0.34718(4) 0.0165(3) Uani 1 1 d . . . . .
C18 C 0.46771(14) 0.56939(18) 0.65635(4) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.62177(14) 0.55722(19) 0.67359(4) 0.0172(3) Uani 1 1 d . . . . .
C13 C 0.05728(14) 0.72452(19) 0.58680(5) 0.0202(3) Uani 1 1 d . . . . .
H13 H -0.037162 0.730896 0.594324 0.024 Uiso 1 1 calc R . . . .
C16 C 0.19807(14) 0.88779(19) 0.44227(5) 0.0192(3) Uani 1 1 d . . . . .
H16A H 0.219655 0.996231 0.422791 0.023 Uiso 1 1 calc R . . . .
H16B H 0.130102 0.928621 0.464390 0.023 Uiso 1 1 calc R . . . .
C20 C 0.71810(14) 0.7035(2) 0.66807(4) 0.0198(3) Uani 1 1 d . . . . .
H20 H 0.688837 0.812675 0.651419 0.024 Uiso 1 1 calc R . . . .
C24 C 0.66667(15) 0.3959(2) 0.69924(5) 0.0216(3) Uani 1 1 d . . . . .
H24 H 0.602284 0.298571 0.703897 0.026 Uiso 1 1 calc R . . . .
C23 C 0.80635(15) 0.3800(2) 0.71777(5) 0.0260(3) Uani 1 1 d . . . . .
H23 H 0.836108 0.270897 0.734329 0.031 Uiso 1 1 calc R . . . .
C15 C 0.84309(15) 0.9054(2) 0.29116(5) 0.0251(3) Uani 1 1 d . . . . .
H15A H 0.786787 0.827532 0.268934 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.942414 0.879773 0.288491 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.823994 1.037063 0.284305 0.038 Uiso 1 1 calc GR . . . .
C22 C 0.90216(15) 0.5256(2) 0.71181(5) 0.0267(3) Uani 1 1 d . . . . .
H22 H 0.996238 0.514441 0.724282 0.032 Uiso 1 1 calc R . . . .
C21 C 0.85753(15) 0.6878(2) 0.68722(5) 0.0244(3) Uani 1 1 d . . . . .
H21 H 0.921463 0.786606 0.683551 0.029 Uiso 1 1 calc R . . . .
C17 C 0.13198(15) 0.7328(2) 0.41078(5) 0.0314(4) Uani 1 1 d . . . . .
H17A H 0.202028 0.683160 0.391041 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.053424 0.784109 0.391060 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.098422 0.632663 0.430192 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C14 1.3340(16) . ?
O2 C15 1.4406(16) . ?
O1 C14 1.2126(16) . ?
O3 C18 1.2212(16) . ?
N2 C12 1.3740(17) . ?
N2 C9 1.3989(17) . ?
N2 C11 1.4039(17) . ?
N1 C8 1.3657(16) . ?
N1 C1 1.3857(16) . ?
N1 C16 1.4575(16) . ?
N3 C9 1.3195(17) . ?
N3 C13 1.3639(17) . ?
C10 H10 0.9300 . ?
C10 C7 1.4075(18) . ?
C10 C11 1.3641(18) . ?
C6 C5 1.3913(18) . ?
C6 C7 1.4368(17) . ?
C6 C1 1.4131(18) . ?
C5 H5 0.9300 . ?
C5 C4 1.3757(18) . ?
C7 C8 1.3902(18) . ?
C2 H2 0.9300 . ?
C2 C1 1.3810(18) . ?
C2 C3 1.3810(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.4078(18) . ?
C8 C9 1.4124(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.3600(19) . ?
C11 C18 1.4742(18) . ?
C3 C14 1.4845(18) . ?
C18 C19 1.4950(18) . ?
C19 C20 1.3876(19) . ?
C19 C24 1.3928(19) . ?
C13 H13 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.509(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.382(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.383(2) . ?
C21 H21 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O2 C15 114.51(10) . . ?
C12 N2 C9 105.39(11) . . ?
C12 N2 C11 131.12(11) . . ?
C9 N2 C11 123.48(11) . . ?
C8 N1 C1 107.63(10) . . ?
C8 N1 C16 128.03(11) . . ?
C1 N1 C16 124.34(10) . . ?
C9 N3 C13 103.71(11) . . ?
C7 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C7 121.42(12) . . ?
C5 C6 C7 135.02(12) . . ?
C5 C6 C1 118.95(12) . . ?
C1 C6 C7 106.03(11) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.04(12) . . ?
C4 C5 H5 120.5 . . ?
C10 C7 C6 133.71(12) . . ?
C8 C7 C10 119.83(12) . . ?
C8 C7 C6 106.45(11) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C3 C2 C1 117.74(12) . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.18(12) . . ?
C3 C4 H4 119.4 . . ?
N1 C8 C7 110.69(11) . . ?
N1 C8 C9 128.62(12) . . ?
C7 C8 C9 120.69(12) . . ?
N1 C1 C6 109.21(11) . . ?
C2 C1 N1 128.44(11) . . ?
C2 C1 C6 122.35(12) . . ?
N2 C12 H12 127.2 . . ?
C13 C12 N2 105.57(12) . . ?
C13 C12 H12 127.2 . . ?
N2 C9 C8 116.75(11) . . ?
N3 C9 N2 112.45(11) . . ?
N3 C9 C8 130.80(12) . . ?
N2 C11 C18 119.08(11) . . ?
C10 C11 N2 117.76(11) . . ?
C10 C11 C18 123.07(12) . . ?
C2 C3 C4 120.74(12) . . ?
C2 C3 C14 116.46(11) . . ?
C4 C3 C14 122.80(12) . . ?
O2 C14 C3 113.01(11) . . ?
O1 C14 O2 123.16(12) . . ?
O1 C14 C3 123.84(12) . . ?
O3 C18 C11 122.57(12) . . ?
O3 C18 C19 118.82(11) . . ?
C11 C18 C19 118.59(11) . . ?
C20 C19 C18 123.10(12) . . ?
C20 C19 C24 119.17(12) . . ?
C24 C19 C18 117.58(12) . . ?
N3 C13 H13 123.6 . . ?
C12 C13 N3 112.88(12) . . ?
C12 C13 H13 123.6 . . ?
N1 C16 H16A 109.2 . . ?
N1 C16 H16B 109.2 . . ?
N1 C16 C17 111.85(11) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.28(13) . . ?
C21 C20 H20 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.28(13) . . ?
C23 C24 H24 119.9 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.29(13) . . ?
C22 C23 H23 119.9 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.72(13) . . ?
C21 C22 H22 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.25(14) . . ?
C22 C21 H21 119.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C18 C19 C20 -134.35(13) . . . . ?
O3 C18 C19 C24 41.04(17) . . . . ?
N2 C12 C13 N3 0.23(15) . . . . ?
N2 C11 C18 O3 12.07(19) . . . . ?
N2 C11 C18 C19 -169.61(11) . . . . ?
N1 C8 C9 N2 -178.47(11) . . . . ?
N1 C8 C9 N3 1.7(2) . . . . ?
C10 C7 C8 N1 179.10(11) . . . . ?
C10 C7 C8 C9 -1.73(18) . . . . ?
C10 C11 C18 O3 -164.38(12) . . . . ?
C10 C11 C18 C19 13.94(18) . . . . ?
C6 C5 C4 C3 0.09(19) . . . . ?
C6 C7 C8 N1 -0.20(14) . . . . ?
C6 C7 C8 C9 178.96(11) . . . . ?
C5 C6 C7 C10 0.7(3) . . . . ?
C5 C6 C7 C8 179.90(13) . . . . ?
C5 C6 C1 N1 -179.71(11) . . . . ?
C5 C6 C1 C2 -0.01(18) . . . . ?
C5 C4 C3 C2 -0.17(19) . . . . ?
C5 C4 C3 C14 179.79(11) . . . . ?
C7 C10 C11 N2 2.18(18) . . . . ?
C7 C10 C11 C18 178.67(11) . . . . ?
C7 C6 C5 C4 -179.92(13) . . . . ?
C7 C6 C1 N1 0.23(13) . . . . ?
C7 C6 C1 C2 179.93(11) . . . . ?
C7 C8 C9 N2 2.53(17) . . . . ?
C7 C8 C9 N3 -177.30(12) . . . . ?
C2 C3 C14 O2 -173.04(11) . . . . ?
C2 C3 C14 O1 7.15(18) . . . . ?
C4 C3 C14 O2 7.00(17) . . . . ?
C4 C3 C14 O1 -172.82(12) . . . . ?
C8 N1 C1 C6 -0.36(13) . . . . ?
C8 N1 C1 C2 179.97(12) . . . . ?
C8 N1 C16 C17 -99.19(15) . . . . ?
C1 N1 C8 C7 0.35(14) . . . . ?
C1 N1 C8 C9 -178.73(12) . . . . ?
C1 N1 C16 C17 81.98(15) . . . . ?
C1 C6 C5 C4 0.00(18) . . . . ?
C1 C6 C7 C10 -179.18(13) . . . . ?
C1 C6 C7 C8 -0.02(13) . . . . ?
C1 C2 C3 C4 0.16(18) . . . . ?
C1 C2 C3 C14 -179.81(11) . . . . ?
C12 N2 C9 N3 -0.07(14) . . . . ?
C12 N2 C9 C8 -179.94(11) . . . . ?
C12 N2 C11 C10 177.30(12) . . . . ?
C12 N2 C11 C18 0.66(19) . . . . ?
C9 N2 C12 C13 -0.09(13) . . . . ?
C9 N2 C11 C10 -1.29(17) . . . . ?
C9 N2 C11 C18 -177.93(11) . . . . ?
C9 N3 C13 C12 -0.27(15) . . . . ?
C11 N2 C12 C13 -178.87(12) . . . . ?
C11 N2 C9 N3 178.82(11) . . . . ?
C11 N2 C9 C8 -1.04(17) . . . . ?
C11 C10 C7 C6 178.35(13) . . . . ?
C11 C10 C7 C8 -0.72(18) . . . . ?
C11 C18 C19 C20 47.26(17) . . . . ?
C11 C18 C19 C24 -137.35(12) . . . . ?
C3 C2 C1 N1 179.57(12) . . . . ?
C3 C2 C1 C6 -0.07(18) . . . . ?
C18 C19 C20 C21 176.29(12) . . . . ?
C18 C19 C24 C23 -177.34(12) . . . . ?
C19 C20 C21 C22 0.35(19) . . . . ?
C19 C24 C23 C22 1.2(2) . . . . ?
C13 N3 C9 N2 0.20(14) . . . . ?
C13 N3 C9 C8 -179.96(13) . . . . ?
C16 N1 C8 C7 -178.64(11) . . . . ?
C16 N1 C8 C9 2.3(2) . . . . ?
C16 N1 C1 C6 178.68(11) . . . . ?
C16 N1 C1 C2 -1.0(2) . . . . ?
C20 C19 C24 C23 -1.76(19) . . . . ?
C24 C19 C20 C21 0.97(18) . . . . ?
C24 C23 C22 C21 0.1(2) . . . . ?
C23 C22 C21 C20 -0.9(2) . . . . ?
C15 O2 C14 O1 -2.75(18) . . . . ?
C15 O2 C14 C3 177.43(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.080
_oxdiff_exptl_absorpt_empirical_full_min 0.941
